ID: ALA1929427

Max Phase: Preclinical

Molecular Formula: C29H36N8O2

Molecular Weight: 528.66

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOC(=O)Nc1cc(NC(C)CCCN(CC)CC)c2nc(-c3ccccn3)c(-c3ccccn3)nc2n1

Standard InChI:  InChI=1S/C29H36N8O2/c1-5-37(6-2)18-12-13-20(4)32-23-19-24(34-29(38)39-7-3)33-28-27(23)35-25(21-14-8-10-16-30-21)26(36-28)22-15-9-11-17-31-22/h8-11,14-17,19-20H,5-7,12-13,18H2,1-4H3,(H2,32,33,34,36,38)

Standard InChI Key:  JZKVNQHQWTWXFP-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 528.66

Molecular Weight (Monoisotopic): 528.2961

AlogP: 5.64

#Rotatable Bonds: 12

Polar Surface Area: 118.05

Molecular Species: BASE

HBA: 9

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.79

CX Basic pKa: 10.32

CX LogP: 4.82

CX LogD: 1.99

Aromatic Rings: 4

Heavy Atoms: 39

QED Weighted: 0.24

Np Likeness Score: -0.92

References

1. Mathew B, Srivastava S, Ross LJ, Suling WJ, White EL, Woolhiser LK, Lenaerts AJ, Reynolds RC..  (2011)  Novel pyridopyrazine and pyrimidothiazine derivatives as FtsZ inhibitors.,  19  (23): [PMID:22024272] [10.1016/j.bmc.2011.09.062]

Source

Source(1):

• Scientific Literature